cyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone

C17H23N3O3 — CID 23854345

IUPACcyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(C1CCCC1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H23N3O3/c21-17(15-5-1-2-6-15)19-10-8-18(9-11-19)13-14-4-3-7-16(12-14)20(22)23/h3-4,7,12,15H,1-2,5-6,8-11,13H2
InChIKeyQFHIVFCDJQDZOP-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.43
Rot. Bonds4

About cyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone

cyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 23854345) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is cyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
PubChem CID23854345
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Namecyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(C1CCCC1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H23N3O3/c21-17(15-5-1-2-6-15)19-10-8-18(9-11-19)13-14-4-3-7-16(12-14)20(22)23/h3-4,7,12,15H,1-2,5-6,8-11,13H2
InChIKeyQFHIVFCDJQDZOP-UHFFFAOYSA-N
XLogP2.43
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cyclopentyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23969373
cyclohexyl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329676
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903936
cyclopropyl-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 17250044
1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17366338
ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 792370
cyclopropyl-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23828867
cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924343
methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115279194
methyl (2R)-1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833827
[3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 60590912

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of cyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone (CID 23854345) is cyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone is O=C(C1CCCC1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of cyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is QFHIVFCDJQDZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c21-17(15-5-1-2-6-15)19-10-8-18(9-11-19)13-14-4-3-7-16(12-14)20(22)23/h3-4,7,12,15H,1-2,5-6,8-11,13H2.
What are the key properties of cyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone?
cyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 317.39 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 23854345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).